bis(3,4-dimethoxybenzoic acid);propane-1,2-diol

C21H28O10 — CID 70546989

IUPACbis(3,4-dimethoxybenzoic acid);propane-1,2-diol
SMILESCC(O)CO.COc1ccc(C(=O)O)cc1OC.COc1ccc(C(=O)O)cc1OC
InChIInChI=1S/2C9H10O4.C3H8O2/c2*1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-3(5)2-4/h2*3-5H,1-2H3,(H,10,11);3-5H,2H2,1H3
InChIKeyZRQQJGGTBMERIU-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.16
Rot. Bonds7

About bis(3,4-dimethoxybenzoic acid);propane-1,2-diol

bis(3,4-dimethoxybenzoic acid);propane-1,2-diol (PubChem CID 70546989) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is bis(3,4-dimethoxybenzoic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(3,4-dimethoxybenzoic acid);propane-1,2-diol
PubChem CID70546989
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Namebis(3,4-dimethoxybenzoic acid);propane-1,2-diol
SMILESCC(O)CO.COc1ccc(C(=O)O)cc1OC.COc1ccc(C(=O)O)cc1OC
InChIInChI=1S/2C9H10O4.C3H8O2/c2*1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-3(5)2-4/h2*3-5H,1-2H3,(H,10,11);3-5H,2H2,1H3
InChIKeyZRQQJGGTBMERIU-UHFFFAOYSA-N
XLogP2.16
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
tris(propane-1,2-diol);terephthalic acid
CID 70477156
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
4-methoxy-3-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 24709160
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dimethoxybenzoic acid);propane-1,2-diol?
The IUPAC name of bis(3,4-dimethoxybenzoic acid);propane-1,2-diol (CID 70546989) is bis(3,4-dimethoxybenzoic acid);propane-1,2-diol.
What is the SMILES notation for bis(3,4-dimethoxybenzoic acid);propane-1,2-diol?
The canonical SMILES for bis(3,4-dimethoxybenzoic acid);propane-1,2-diol is CC(O)CO.COc1ccc(C(=O)O)cc1OC.COc1ccc(C(=O)O)cc1OC.
What is the InChIKey of bis(3,4-dimethoxybenzoic acid);propane-1,2-diol?
The InChIKey is ZRQQJGGTBMERIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O4.C3H8O2/c2*1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-3(5)2-4/h2*3-5H,1-2H3,(H,10,11);3-5H,2H2,1H3.
What are the key properties of bis(3,4-dimethoxybenzoic acid);propane-1,2-diol?
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol has a molecular weight of 440.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dimethoxybenzoic acid);propane-1,2-diol is sourced from PubChem (CID 70546989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).